ChemSpider 2D Image | 3,5-Dichloro-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-hydroxy-6-methoxybenzamide | C15H20Cl2N2O3


  • Molecular FormulaC15H20Cl2N2O3
  • Average mass347.237 Da
  • Monoisotopic mass346.085083 Da
  • ChemSpider ID4937

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3,5-Dichlor-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-hydroxy-6-methoxybenzamid [German] [ACD/IUPAC Name]
3,5-Dichloro-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-hydroxy-6-methoxybenzamide [ACD/IUPAC Name]
3,5-Dichloro-N-[(1-éthyl-2-pyrrolidinyl)méthyl]-2-hydroxy-6-méthoxybenzamide [French] [ACD/IUPAC Name]
Benzamide, 3,5-dichloro-N-((1-ethyl-2-pyrrolidinyl)-methyl)-2-hydroxy-6-methoxy-
Benzamide, 3,5-dichloro-N-((1-ethyl-2-pyrrolidinyl)methyl)-2-hydroxy-6-methoxy-, (-)-
Benzamide, 3,5-dichloro-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-hydroxy-6-methoxy- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 420.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 208.0±28.7 °C
Index of Refraction: 1.563
Molar Refractivity: 87.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.40
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 1.46
ACD/KOC (pH 7.4): 9.15
Polar Surface Area: 62 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 269.5±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.24E-011  (Modified Grain method)
    Subcooled liquid VP: 7.08E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  12.48
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5036.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.017E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -12.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4700
   Biowin2 (Non-Linear Model)     :   0.0888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7079  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0503  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1722
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8756
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.44E-007 Pa (7.08E-009 mm Hg)
  Log Koa (Koawin est  ): 16.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.18 
       Octanol/air (Koa) model:  3.1E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.3912 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.142 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7261
      Log Koc:  3.861 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.869 (BCF = 73.89)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.793E+010  hours   (3.247E+009 days)
    Half-Life from Model Lake : 8.501E+011  hours   (3.542E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.11e-006       2.28         1000       
   Water     4.21            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.24            3.89e+004    0          
     Persistence Time: 7.99e+003 hr


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